ChemSpider 2D Image | 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile | C8H10ClN3

3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile

  • Molecular FormulaC8H10ClN3
  • Average mass183.638 Da
  • Monoisotopic mass183.056320 Da
  • ChemSpider ID5380515

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-1-propanenitrile, 4-chloro-3,5-dimethyl- [ACD/Index Name]
3-(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl)propannitril [German] [ACD/IUPAC Name]
3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile [ACD/IUPAC Name]
3-(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl)propanenitrile [French] [ACD/IUPAC Name]
3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile
90006-65-8 [RN]
[90006-65-8] [RN]
3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-propanenitrile
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-
3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04969221 [DBID]
ZINC02537048 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 323.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 149.7±27.9 °C
    Index of Refraction: 1.569
    Molar Refractivity: 50.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.10
    ACD/KOC (pH 5.5): 242.93
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.10
    ACD/KOC (pH 7.4): 242.94
    Polar Surface Area: 42 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 152.6±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000421  (Modified Grain method)
    Subcooled liquid VP: 0.00188 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  743.4
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3534.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2578
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.251 Pa (0.00188 mm Hg)
  Log Koa (Koawin est  ): 7.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000432 
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.000889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6024 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.67
      Log Koc:  1.948 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.731 (BCF = 5.379)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+004  hours   (845.5 days)
    Half-Life from Model Lake : 2.215E+005  hours   (9229 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.203           7.01         1000       
   Water     29.7            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


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